70530751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 20 8 14 17 21 17 6 7 9 12 13 8 23 10 11 24 11 25 26 27 28 29 17 30 15 16 18 31 19 32 20 33 20 34 22 35 36 37 38 39 1 1 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 5 12 13 17 30 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.866 2.866 6.3301 4.5981 4.5981 4.5981 3.732 3.732 5.4641 4.5981 5.4641 3.732 5.4641 2.866 3.732 2 5.4641 3.732 2 2.866 6.3301 7.1962 3.1951 6.001 4.5981 6.001 4.042 3.1951 3.422 6.001 4.269 1.4631 4.269 1.4631 6.1181 5.7196 7.5062 7.7331 6.8862 -5.25 -1.25 3.75 3.75 0.75 1.75 0.25 -0.75 0.25 -1.25 -0.75 2.25 2.25 -2.25 -2.75 -2.75 3.25 -3.75 -3.75 -4.25 4.75 5.25 0.56 0.56 -1.87 -1.06 2.7869 2.56 1.7131 1.94 -2.44 -2.44 -4.06 -4.06 5.3326 4.6423 4.7131 5.56 5.7869 8 8 1 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 9 10 14 14 15 16 18 19 7 9 13 8 10 11 11 15 16 18 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 386 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A09802320E80000400880220D208000208002020040888000608E80C262284311A823820A4C01108AB1780C0B00E00100100000000000020020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(4-bromophenoxy)phenyl]-2-butenoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(4-bromanylphenoxy)phenyl]but-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(4-bromophenoxy)phenyl]but-2-enoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17BrO3/c1-3-21-18(20)11-13(2)14-5-4-6-17(12-14)22-16-9-7-15(19)8-10-16/h4-12H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TYLPOHSKVYVPFW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.03611 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17BrO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)C1=CC(=CC=C1)OC2=CC=C(C=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)C1=CC(=CC=C1)OC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.03611 22 0 0 0 1 0 1 0 1 -1